MMsINC Database Search


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MMsINC code: MMs00966321

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C1N(C(Nc2cccnc2)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C18H14N4O/c23-18-15-8-2-1-7-14(15)17(21-13-6-5-10-19-12-13)22(18)16-9-3-4-11-20-16/h1-12,17,21H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8626 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -2.63779	SlogP: 3.3432	Reactive groups: 0

Topological Properties
Globularity: 0.0850412	Sterimol/B1: 3.14835	Sterimol/B2: 4.03658	Sterimol/B3: 4.24165
Sterimol/B4: 7.60371	Sterimol/L: 13.1595

Surface and Volume Properties
Accessible surface: 514.767	Positive charged surface: 329.706	Negative charged surface: 185.061	Volume: 287.625
Hydrophobic surface: 432.13	Hydrophilic surface: 82.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.